4-(1,3-benzodioxol-5-yl)-2-methyl-4-(methylamino)butanoic acid

C13H17NO4 — CID 116953624

IUPAC4-(1,3-benzodioxol-5-yl)-2-methyl-4-(methylamino)butanoic acid
SMILESCNC(CC(C)C(=O)O)c1ccc2c(c1)OCO2
InChIInChI=1S/C13H17NO4/c1-8(13(15)16)5-10(14-2)9-3-4-11-12(6-9)18-7-17-11/h3-4,6,8,10,14H,5,7H2,1-2H3,(H,15,16)
InChIKeyKKYYWNFCQSHVRI-UHFFFAOYSA-N
MW251.28 g/mol
LogP1.79
Rot. Bonds5

About 4-(1,3-benzodioxol-5-yl)-2-methyl-4-(methylamino)butanoic acid

4-(1,3-benzodioxol-5-yl)-2-methyl-4-(methylamino)butanoic acid (PubChem CID 116953624) has the molecular formula C13H17NO4 and a molecular weight of 251.28 g/mol. Its IUPAC name is 4-(1,3-benzodioxol-5-yl)-2-methyl-4-(methylamino)butanoic acid.

Molecular Properties

Compound Name4-(1,3-benzodioxol-5-yl)-2-methyl-4-(methylamino)butanoic acid
PubChem CID116953624
Molecular FormulaC13H17NO4
Molecular Weight251.28 g/mol
Exact Mass251.12
IUPAC Name4-(1,3-benzodioxol-5-yl)-2-methyl-4-(methylamino)butanoic acid
SMILESCNC(CC(C)C(=O)O)c1ccc2c(c1)OCO2
InChIInChI=1S/C13H17NO4/c1-8(13(15)16)5-10(14-2)9-3-4-11-12(6-9)18-7-17-11/h3-4,6,8,10,14H,5,7H2,1-2H3,(H,15,16)
InChIKeyKKYYWNFCQSHVRI-UHFFFAOYSA-N
XLogP1.79
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.28
LogP ≤ 51.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-(1,3-benzodioxol-5-yl)-5-(methylamino)pentan-2-one
CID 116956150
1-(1,3-benzodioxol-5-yl)-2-chloro-N-methylethanamine
CID 116952586
1-(1,3-benzodioxol-5-yl)-N-methyl-2-propan-2-ylsulfonylethanamine
CID 64674417
3-(1,3-benzodioxol-5-yl)-2-methylpropanoic acid
CID 19614615
1-(1,3-benzodioxol-5-yl)-N-methyl-2-pentylsulfinylethanamine
CID 107758959
1-(1,3-benzodioxol-5-yl)-N-methyl-2-propylsulfanylethanamine
CID 64615340
3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-(methylamino)propanoic acid
CID 65236261
1-(1,3-benzodioxol-5-yl)-N-methylethanamine
CID 6424509
3-(1,3-benzodioxol-5-yl)butanoic acid
CID 43211318
2-[1,3-benzodioxol-5-yl(hydroxy)methyl]butanoic acid
CID 62399238
3-(1,3-benzodioxol-5-yl)-N-methylpentan-2-amine
CID 171532357
2-(1,3-benzodioxol-5-yl)-3-(dimethylamino)propanoic acid
CID 82083822

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-benzodioxol-5-yl)-2-methyl-4-(methylamino)butanoic acid?
The IUPAC name of 4-(1,3-benzodioxol-5-yl)-2-methyl-4-(methylamino)butanoic acid (CID 116953624) is 4-(1,3-benzodioxol-5-yl)-2-methyl-4-(methylamino)butanoic acid.
What is the SMILES notation for 4-(1,3-benzodioxol-5-yl)-2-methyl-4-(methylamino)butanoic acid?
The canonical SMILES for 4-(1,3-benzodioxol-5-yl)-2-methyl-4-(methylamino)butanoic acid is CNC(CC(C)C(=O)O)c1ccc2c(c1)OCO2.
What is the InChIKey of 4-(1,3-benzodioxol-5-yl)-2-methyl-4-(methylamino)butanoic acid?
The InChIKey is KKYYWNFCQSHVRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO4/c1-8(13(15)16)5-10(14-2)9-3-4-11-12(6-9)18-7-17-11/h3-4,6,8,10,14H,5,7H2,1-2H3,(H,15,16).
What are the key properties of 4-(1,3-benzodioxol-5-yl)-2-methyl-4-(methylamino)butanoic acid?
4-(1,3-benzodioxol-5-yl)-2-methyl-4-(methylamino)butanoic acid has a molecular weight of 251.28 g/mol, XLogP of 1.79, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-benzodioxol-5-yl)-2-methyl-4-(methylamino)butanoic acid is sourced from PubChem (CID 116953624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).